data_AVS_bmrb_pdb_report_5325


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        5325 
    _AVS_report.ID              1 
    _AVS_report.Software_ID     1 
    _AVS_report.Software_label $AVS 

    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _AVS_analysis.Assembly_ID 
        _AVS_analysis.Entity_assembly_ID 
        _AVS_analysis.Entity_ID 
        _AVS_analysis.Comp_index_ID 
        _AVS_analysis.Comp_ID 
        _AVS_analysis.Comp_overall_assignment_score 
        _AVS_analysis.Comp_typing_score 
        _AVS_analysis.Comp_SRO_score 
        _AVS_analysis.Comp_1H_shifts_analysis_status 
        _AVS_analysis.Comp_13C_shifts_analysis_status 
        _AVS_analysis.Comp_15N_shifts_analysis_status 
        _AVS_analysis.SRO_rule_break 
        _AVS_analysis.SRO_rule_break_probability 

        5325 1 1 1 1 38 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE21 > HA"   0.9988 
        5325 1 1 1 1 38 GLN .         .              .          .         .              .              "HE21 > HG2"  1.0000 
        5325 1 1 1 1 56 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HE2"     1.0000 
        5325 1 1 1 1 56 LYS .         .              .          .         .              .              "HA > HE2"    0.9935 
    stop_


    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _AVS_analysis.Assembly_ID 
        _AVS_analysis.Entity_assembly_ID 
        _AVS_analysis.Entity_ID 
        _AVS_analysis.Comp_index_ID 
        _AVS_analysis.Comp_ID 
        _AVS_analysis.Atom_ID 
        _AVS_analysis.Observed_chem_shift 
        _AVS_analysis.Observed_chem_shift_typing 
        _AVS_analysis.Stat_chem_shift_expected 
        _AVS_analysis.Stat_chem_shift_std 
        _AVS_analysis.Stat_chem_shift_chi_sqr 

        5325 1 1 1 1 38 GLN H    8.005 . 8.22 0.62 7.2876e-01 
        5325 1 1 1 1 38 GLN HA   4.328 . 4.28 0.44 9.1313e-01 
        5325 1 1 1 1 38 GLN HB2  2.271 . 2.05 0.28 4.2995e-01 
        5325 1 1 1 1 38 GLN HB3  2.224 . 2.04 0.29 5.2577e-01 
        5325 1 1 1 1 38 GLN HG2  2.574 . 2.32 0.29 3.8111e-01 
        5325 1 1 1 1 38 GLN HE21 2.532 M 7.17 0.46 6.5951e-24 
        5325 1 1 1 1 56 LYS H    7.149 . 8.22 0.64 9.4241e-02 
        5325 1 1 1 1 56 LYS HA   3.162 . 4.28 0.45 1.2975e-02 
        5325 1 1 1 1 56 LYS HB2  1.865 . 1.79 0.25 7.6418e-01 
        5325 1 1 1 1 56 LYS HB3  1.819 . 1.78 0.26 8.8076e-01 
        5325 1 1 1 1 56 LYS HG2  1.479 . 1.38 0.27 7.1387e-01 
        5325 1 1 1 1 56 LYS HD2  1.094 . 1.61 0.25 3.9018e-02 
        5325 1 1 1 1 56 LYS HE2  8.371 M 2.93 0.2  0.0000e+00 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      5325 
    _Software.ID            1 
    _Software.Name         "AutoPeak - validate_assignments" 
    _Software.Version       1.4 
    _Software.Details      
;
Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous"
;


    loop_
        _Vendor.Entry_ID 
        _Vendor.Software_ID 
        _Vendor.Name 
        _Vendor.Address 
        _Vendor.Electronic_address 

        5325 1 "Hunter Moseley"  
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
 hunter@cabm.rutgers.edu 
    stop_


    loop_
        _Task.Entry_ID 
        _Task.Software_ID 
        _Task.Task 

        5325 1 "validate protein chemical shift assignments"  
    stop_


    loop_
        _Software_citation.Entry_ID 
        _Software_citation.Software_ID 
        _Software_citation.Citation_ID 
        _Software_citation.Citation_label 

        5325 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       5325 
    _Citation.ID             2 
    _Citation.Class          citation 
    _Citation.PubMed_ID      14872126 
    _Citation.Full_citation 
;
Moseley HN, Sahota G, Montelione GT., Assignment validation software suite 
for the evaluation and presentation of protein resonance assignment data.
J Biomol NMR. 28, 341-55 (2004)
;

    _Citation.Status         published 
    _Citation.Type           journal 
save_